5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid

C11H15NO6 — CID 54114330

IUPAC5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)C(CCCC(=O)O)n1c(O)ccc1O
InChIInChI=1S/C11H15NO6/c1-18-11(17)7(3-2-4-10(15)16)12-8(13)5-6-9(12)14/h5-7,13-14H,2-4H2,1H3,(H,15,16)
InChIKeyNJHCECSGFSPZHA-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.87
Rot. Bonds6

About 5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid

5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid (PubChem CID 54114330) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is 5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid
PubChem CID54114330
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)C(CCCC(=O)O)n1c(O)ccc1O
InChIInChI=1S/C11H15NO6/c1-18-11(17)7(3-2-4-10(15)16)12-8(13)5-6-9(12)14/h5-7,13-14H,2-4H2,1H3,(H,15,16)
InChIKeyNJHCECSGFSPZHA-UHFFFAOYSA-N
XLogP0.87
TPSA108.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-6-amino-2-(2,5-dihydroxypyrrol-1-yl)hexanoic acid
CID 53646830
(2S)-5-amino-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 54113363
2-(2,5-Dihydroxypyrrol-1-yl)butanedioic acid
CID 54377837
(2S)-2-(2,5-dihydroxypyrrol-1-yl)pentanedioic acid
CID 90753351
(2S)-5-(diaminomethylideneamino)-2-(2,5-dihydroxypyrrol-1-yl)pentanoic acid
CID 123914070
Decyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123756625
Undecyl 6-(2,5-dihydroxypyrrol-1-yl)hexanoate
CID 123941449
1-(2,5-Dihydroxypyrrol-1-yl)hexane-2,5-dione
CID 53664471
2-(2,5-Dihydroxypyrrol-1-yl)hexanedial
CID 53782754
(2S)-2-(2,5-dihydroxypyrrol-1-yl)-4-hydroxybutanoic acid
CID 53877717
7-(2,5-Dihydroxypyrrol-1-yl)heptanoic acid
CID 53964658
11-(2,5-Dihydroxypyrrol-1-yl)undecanoic acid
CID 54132468

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid?
The IUPAC name of 5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid (CID 54114330) is 5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid.
What is the SMILES notation for 5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid?
The canonical SMILES for 5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid is COC(=O)C(CCCC(=O)O)n1c(O)ccc1O.
What is the InChIKey of 5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid?
The InChIKey is NJHCECSGFSPZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c1-18-11(17)7(3-2-4-10(15)16)12-8(13)5-6-9(12)14/h5-7,13-14H,2-4H2,1H3,(H,15,16).
What are the key properties of 5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid?
5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid has a molecular weight of 257.24 g/mol, XLogP of 0.87, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dihydroxypyrrol-1-yl)-6-methoxy-6-oxohexanoic acid is sourced from PubChem (CID 54114330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).